相关论文: Implementing Dimer Metadynamics using GROMACS
The Discrete Element Method is widely employed for simulating granular flows, but conventional integration techniques may produce unphysical results for simulations with static friction when particle size ratios exceed $R \approx 3$. These…
We introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating…
We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…
Metamaterials and photonic/phononic crystals have been successfully developed in recent years to achieve advanced wave manipulation and control, both in electromagnetism and mechanics. However, the underlying concepts are yet to be fully…
Reconstructing Dynamic 3D Gaussian Splatting (3DGS) from low-framerate RGB videos is challenging. This is because large inter-frame motions will increase the uncertainty of the solution space. For example, one pixel in the first frame might…
Dynamic Mode Decomposition (DMD) is a powerful data-driven method used to extract spatio-temporal coherent structures that dictate a given dynamical system. The method consists of stacking collected temporal snapshots into a matrix and…
We propose a multi-layer approach to simulate hyperpycnal and hypopycnal plumes in flows with free surface. The model allows to compute the vertical profile of the horizontal and the vertical components of the velocity of the fluid flow.…
We address in this thesis the current need to design new parallel algorithms and tools that ease the development of geodynamic modelling applications that are suited for today's and tomorrow's hardware. We present (1) the MATLAB HPC…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
Domain decomposition has been shown to be a computationally efficient distributed method for solving large scale entropic optimal transport problems. However, a naive implementation of the algorithm can freeze in the limit of very fine…
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…
This study presents a novel analytical framework for modeling unsteady gas dynamics in parallel pipeline systems under leakage conditions. The proposed method introduces a time-dependent leakage mass flow rate function, which dynamically…
Gravitational lensing is one of the most powerful probes of dark matter, yet creating high-fidelity lensed images at scale remains a bottleneck. Existing tools rely on ray-tracing or forward-modeling pipelines that, while precise, are…
Recently, there has been great interest in connections between continuous-time dynamical systems and optimization methods, notably in the context of accelerated methods for smooth and unconstrained problems. In this paper we extend this…
We analyzed extensively the dynamics of polymer chains in solutions simulated with dissipative particle dynamics (DPD), with a special focus on the potential influence of a low Schmidt number of a typical DPD fluid on the simulated polymer…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
The dynamics of individual DNA molecules in semidilute solutions undergoing planar extensional flow is simulated using a multi-particle Brownian dynamics algorithm, which incorporates hydrodynamic and excluded volume interactions in the…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
The increasing use of microfluidics in industrial, biomedical, and clinical applications requires a more and more precise control of the microfluidic flows and suspended particles or cells. This leads to higher demands in three-dimensional…
Numerical simulations can follow the evolution of fluid motions through the intricacies of developed turbulence. However, they are rather costly to run, especially in 3D. In the past two decades, generative models have emerged which produce…